2-benzyl-7-bromo-6-(propan-2-yloxy)-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 84584
• Molecular Formular: C16H22BrNO
• Molecular Mass: 324.25598
• Monoisotopic Mass: 323.08847633
• SMILES: N1(C2C(OC(C)C)CC(C1)C2Br)Cc1ccccc1
• Canonical SMILES: CC(OC1CC2C(C1N(C2)Cc1ccccc1)Br)C
• InChI: InChI=1S/C16H22BrNO/c1-11(2)19-14-8-13-10-18(16(14)15(13)17)9-12-6-4-3-5-7-12/h3-7,11,13-16H,8-10H2,1-2H3
• InChIKey: VBCCRFGEAJEXLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-7-bromo-6-(propan-2-yloxy)-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: 2-benzyl-7-bromo-6-isopropoxy-2-azabicyclo[2.2.1]heptane
• Synonyms: 2-benzyl-7-bromo-6-isopropoxy-2-azabicyclo[2.2.1]heptane

Database IDs

• MDL Number: MFCD00180705
• PubChem SID: 162071700
• PubChem CID: 2782248

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2196558
• LogD (pH = 7.4): 2.9649963
• Log P: 3.5645618
• Molar Refractivity: 81.7302 cm^3
• Polarizability: 32.100212 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true